3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol

C28H35F2N5O3 — CID 145468680

IUPAC3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol
SMILESCCc1ccc(OC(C)C)c(F)c1-c1nc(C=O)c(N)cc1F.CNc1cnccc1N1CCC(O)CC1
InChIInChI=1S/C17H18F2N2O2.C11H17N3O/c1-4-10-5-6-14(23-9(2)3)16(19)15(10)17-11(18)7-12(20)13(8-22)21-17;1-12-10-8-13-5-2-11(10)14-6-3-9(15)4-7-14/h5-9H,4,20H2,1-3H3;2,5,8-9,12,15H,3-4,6-7H2,1H3
InChIKeyJMBWYFYVWYAEJQ-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.86
Rot. Bonds7

About 3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol

3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol (PubChem CID 145468680) has the molecular formula C28H35F2N5O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol
PubChem CID145468680
Molecular FormulaC28H35F2N5O3
Molecular Weight527.62 g/mol
Exact Mass527.27
IUPAC Name3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol
SMILESCCc1ccc(OC(C)C)c(F)c1-c1nc(C=O)c(N)cc1F.CNc1cnccc1N1CCC(O)CC1
InChIInChI=1S/C17H18F2N2O2.C11H17N3O/c1-4-10-5-6-14(23-9(2)3)16(19)15(10)17-11(18)7-12(20)13(8-22)21-17;1-12-10-8-13-5-2-11(10)14-6-3-9(15)4-7-14/h5-9H,4,20H2,1-3H3;2,5,8-9,12,15H,3-4,6-7H2,1H3
InChIKeyJMBWYFYVWYAEJQ-UHFFFAOYSA-N
XLogP4.86
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol?
The IUPAC name of 3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol (CID 145468680) is 3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol?
The canonical SMILES for 3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol is CCc1ccc(OC(C)C)c(F)c1-c1nc(C=O)c(N)cc1F.CNc1cnccc1N1CCC(O)CC1.
What is the InChIKey of 3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol?
The InChIKey is JMBWYFYVWYAEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O2.C11H17N3O/c1-4-10-5-6-14(23-9(2)3)16(19)15(10)17-11(18)7-12(20)13(8-22)21-17;1-12-10-8-13-5-2-11(10)14-6-3-9(15)4-7-14/h5-9H,4,20H2,1-3H3;2,5,8-9,12,15H,3-4,6-7H2,1H3.
What are the key properties of 3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol?
3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol has a molecular weight of 527.62 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(6-ethyl-2-fluoro-3-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbaldehyde;1-[3-(methylamino)-4-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 145468680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).